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Search term: MF = 'C_{18}H_{16}ClN_{3}OS'
ChemSpider 2D Image | N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide | C18H16ClN3OS

N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide

  • Molecular FormulaC18H16ClN3OS
  • Average mass357.857 Da
  • Monoisotopic mass357.070251 Da
  • ChemSpider ID1091681

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzeneacetamide, N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methyl- [ACD/Index Name]
N-[5-(4-Chlorbenzyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-2-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
587844-09-5 [RN]
MFCD03638057
N-[5-(4-Chloro-benzyl)-[1,3,4]thiadiazol-2-yl]-2-p-tolyl-acetamide
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
N-{5-[(4-chlorophenyl)methyl](1,3,4-thiadiazol-2-yl)}-2-(4-methylphenyl)acetamide

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01125826 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1492.07
    ACD/KOC (pH 5.5): 6507.06
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1488.74
    ACD/KOC (pH 7.4): 6492.52
    Polar Surface Area: 83 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 266.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-012  (Modified Grain method)
    Subcooled liquid VP: 8.5E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9623
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.5828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9230  (months      )
   Biowin4 (Primary Survey Model) :   3.1659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2239
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5129
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13E-007 Pa (8.5E-010 mm Hg)
  Log Koa (Koawin est  ): 16.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.5 
       Octanol/air (Koa) model:  1.44E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3431 E-12 cm3/molecule-sec
      Half-Life =     1.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.69E+004
      Log Koc:  4.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.691 (BCF = 491.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+011  hours   (4.395E+009 days)
    Half-Life from Model Lake : 1.151E+012  hours   (4.795E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.87e-005       24.8         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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